论文标题
固体铜草酸盐是自旋链还是纠缠自旋对的混合物？
Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?
论文作者
论文摘要
相互作用的旋转的宏观组件产生了由磁位点的空间排列和它们之间的电子相互作用确定的广泛行为。铜（ii）的化合物，其中每种铜携带旋转$ \ frac {1} {2} $，表现出各种各样的物理特性。对于抗磁性耦合的旋转位点，有两个限制的情况：旋转链，旋转可以表现出长距离顺序或二聚体的混合物，其中每对中的旋转缠绕在一起，但不会与其他二聚体的旋转进行通信。原则上，可以根据实验性观察和使用经验参数化有效的汉密尔顿人进行建模来区分两种类型，但实际上，歧义可能会持续数十年，就像铜氧酸酯一样。在这里，我们使用高水平的从头算计算来建立最近位点的海森堡模型的有效性，并预测磁位点之间的相互作用强度。计算出的磁化率提供了对整个半个世纪进行的磁实验的明确解释，显然支持了固体铜草酸盐的无限自旋链行为。
Macroscopic assemblies of interacting spins give rise to a broad spectrum of behaviors determined by the spatial arrangement of the magnetic sites and the electronic interactions between them. Compounds of copper (II), in which each copper carries spin $\frac{1}{2}$, exhibit a vast variety of physical properties. For antiferromagnetically coupled spin sites, there are two limiting scenarios: spin chains in which the spins can exhibit a long-range order or a mixture of dimers in which the spins within each pair are entangled but do not communicate with the spins from other dimers. In principle, the two types can be distinguished on the basis of experimental observations and modeling using empirically parameterized effective Hamiltonians, but in practice, ambiguity may persist for decades, as is the case for copper oxalate. Here we use high-level ab initio calculations to establish the validity of the nearest-site Heisenberg model and to predict the interaction strength between the magnetic sites. The computed magnetic susceptibility provides an unambiguous interpretation of magnetic experiments performed throughout half a century, clearly supporting the infinite spin-chain behavior of solid copper oxalate.
